MMsINC Database Search


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MMsINC code: MMs00163919

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H22N2O3S/c22-19(20-15-16-8-3-1-4-9-16)17-10-7-11-18(14-17)25(23,24)21-12-5-2-6-13-21/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5638 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.96662	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0577253	Sterimol/B1: 3.21949	Sterimol/B2: 4.4594	Sterimol/B3: 4.89336
Sterimol/B4: 5.30779	Sterimol/L: 18.8669

Surface and Volume Properties
Accessible surface: 624.716	Positive charged surface: 374.844	Negative charged surface: 249.872	Volume: 337.25
Hydrophobic surface: 523.25	Hydrophilic surface: 101.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.